MMsINC Database Search


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MMsINC code: MMs03230074

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O=C1CC2(C(C3C(CC2)C2(C(CC3=O)CC(=O)CC2)C)C1)C

InChI:

InChI=1/C19H26O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11,14-15,17H,3-10H2,1-2H3/t11-,14-,15+,17+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.935 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -3.30378	SlogP: 3.3463	Reactive groups: 0

Topological Properties
Globularity: 0.195411	Sterimol/B1: 2.22387	Sterimol/B2: 2.7523	Sterimol/B3: 5.73422
Sterimol/B4: 6.20095	Sterimol/L: 12.9606

Surface and Volume Properties
Accessible surface: 480.648	Positive charged surface: 305.005	Negative charged surface: 175.643	Volume: 297.5
Hydrophobic surface: 328.749	Hydrophilic surface: 151.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.